GENERAL INFO

Title: 000000891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -722.049927450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2469 0.7316 -1.5299 2.1049

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7628 -74.3852 -80.1779 -6.9400 2.5607 4.4530

JOB |

Energies

Energy Value Units
SCF Done: -722.049938696 Eh
Zero-point correction 0.147847 Eh
Thermal correction to Energy 0.161699 Eh
Thermal correction to Enthalpy 0.162643 Eh
Thermal correction to Gibbs Free Energy 0.105102 Eh
Sum of electronic and zero-point Energies -721.902092 Eh
Sum of electronic and thermal Energies -721.888240 Eh
Sum of electronic and thermal Enthalpies -721.887296 Eh
Sum of electronic and thermal Free Energies -721.944837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2868 0.5002 -1.5894 2.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0278 -77.1075 -79.2171 -2.2271 2.9197 4.9554

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